N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-4-carboxamide

C27H28F2N6O3 — CID 154966213

About N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-4-carboxamide

N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-4-carboxamide (PubChem CID 154966213) has the molecular formula C27H28F2N6O3 and a molecular weight of 522.56 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-4-carboxamide
• PubChem CID: 154966213
• Molecular Formula: C27H28F2N6O3
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.22
• IUPAC Name: N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-4-carboxamide
• SMILES: Cc1noc(C)c1-c1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@]3(C#N)N3CCCCC3)c2c1
• InChI: InChI=1S/C27H28F2N6O3/c1-17-24(18(2)38-33-17)19-6-7-22-21(12-19)20(8-9-31-22)25(37)32-13-23(36)35-16-26(28,29)14-27(35,15-30)34-10-4-3-5-11-34/h6-9,12H,3-5,10-11,13-14,16H2,1-2H3,(H,32,37)/t27-/m0/s1
• InChIKey: LGZBWQZOEFLUGT-MHZLTWQESA-N
• XLogP: 3.81
• TPSA: 115.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-4-carboxamide?

The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-4-carboxamide (CID 154966213) is N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-4-carboxamide.

What is the SMILES notation for N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-4-carboxamide?

The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-4-carboxamide is Cc1noc(C)c1-c1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@]3(C#N)N3CCCCC3)c2c1.

What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-4-carboxamide?

The InChIKey is LGZBWQZOEFLUGT-MHZLTWQESA-N. The full InChI is InChI=1S/C27H28F2N6O3/c1-17-24(18(2)38-33-17)19-6-7-22-21(12-19)20(8-9-31-22)25(37)32-13-23(36)35-16-26(28,29)14-27(35,15-30)34-10-4-3-5-11-34/h6-9,12H,3-5,10-11,13-14,16H2,1-2H3,(H,32,37)/t27-/m0/s1.

What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-4-carboxamide?

N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-4-carboxamide has a molecular weight of 522.56 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-4-carboxamide is sourced from PubChem (CID 154966213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).